Theoretically proposed stable polymorph of two-dimensional pentagonal β-PdPSe

Abstract

The theoretical discovery of new and stable 2D penta materials has stimulated the technological advancement due to the anticipated exotic properties of such structure, including the recent α phase and...

Alternating current properties of bulk- and nanosheet-graphitic carbon nitride compacts at elevated temperatures

“…S2. † The optical properties of g-C 3 N 4 were calculated using the Random Phase Approximation (RPA) method based on the HSE06 functional with the assistance of the VASPKIT tool, 45,46 employing an 18 × 18 × 1 gamma-centered k-point mesh.…”

Ternary pentagonal BXN (X = C, Si, Ge, and Sn) sheets with high piezoelectricity

“…In binding stability, the cohesive energy per atom was calculated, given by the following equation; 29,30 where E tot (BXN) is the total energy of the penta -BXN (X = C, Si, Ge and Sn); n i is the number of Ni, P, and S atoms in the unit cell; and E i represents the total energies of an isolated single B, X (X = C, Si, Ge or Sn), and N atoms. Our calculated cohesive energies of the penta -BXN (X = C, Si, Ge and Sn) are −7.69, −6.83, −6.24 and −5.84 eV per atom for penta -BCN, penta -BSiN, penta -BGeN and penta -BSnN, respectively.…”

“…In binding stability, the cohesive energy per atom was calculated, given by the following equation; 29,30…”